Tricalysioside U
PubChem CID: 24749805
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| Compound Synonyms | Tricalysioside U, (2R,3R,4S,5S,6R)-2-(((2S,4aS,5R,6S,8aR)-6-hydroxy-5-((E)-5-hydroxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[[(2S,4aS,5R,6S,8aR)-6-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL2036085, 1002111-60-5 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2S,4aS,5R,6S,8aR)-6-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C26H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCBACUGWODQDAW-ITGYZVCLSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -3.554 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.456 |
| Compound Name | Tricalysioside U |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6426052000000015 |
| Inchi | InChI=1S/C26H46O8/c1-15(10-13-27)6-7-18-25(4)11-9-19(24(2,3)17(25)8-12-26(18,5)32)34-23-22(31)21(30)20(29)16(14-28)33-23/h10,16-23,27-32H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,18-,19+,20-,21+,22-,23+,25+,26+/m1/s1 |
| Smiles | C/C(=C\CO)/CC[C@@H]1[C@]2(CC[C@@H](C([C@@H]2CC[C@]1(C)O)(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients